1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

C27H36N4O3 — CID 93228797

IUPAC1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C27H36N4O3/c1-6-29-11-13-30(14-12-29)18-27(32)31-25(23-10-9-22(33-4)16-26(23)34-5)17-24(28-31)21-8-7-19(2)20(3)15-21/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3/t25-/m1/s1
InChIKeyMUQPORKCNZTBQK-RUZDIDTESA-N
MW464.61 g/mol
LogP3.64
Rot. Bonds7

About 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone

1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 93228797) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID93228797
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C27H36N4O3/c1-6-29-11-13-30(14-12-29)18-27(32)31-25(23-10-9-22(33-4)16-26(23)34-5)17-24(28-31)21-8-7-19(2)20(3)15-21/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3/t25-/m1/s1
InChIKeyMUQPORKCNZTBQK-RUZDIDTESA-N
XLogP3.64
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
ethyl 1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228804
ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228805
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228809
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030975
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93227150
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229071
1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844965
1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031642
1-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031267
ethyl 1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 98432067
ethyl 4-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227783

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 93228797) is 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1.
What is the InChIKey of 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is MUQPORKCNZTBQK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-29-11-13-30(14-12-29)18-27(32)31-25(23-10-9-22(33-4)16-26(23)34-5)17-24(28-31)21-8-7-19(2)20(3)15-21/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3/t25-/m1/s1.
What are the key properties of 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 464.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 93228797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).